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Chemical ID: 5289232
Chemical ID:
5289232
Name [?]:
4-(4-butoxybenzoyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)Cc4cccnc4)O
InChi [?]:
InChI=1/C29H30N2O6/c1-4-5-15-37-22-11-8-20(9-12-22)27(32)25-26(21-10-13-23(35-2)24(16-21)36-3)31(29(34)28(25)33)18-19-7-6-14-30-17-19/h6-14,16-17,26,33H,4-5,15,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,3,33,32,8,10,21,7,11,22,34,4,25,36,30,31,9,20,6,23,24,14,19,12,15,16,35,18,13,37,17,28,26,5/E:(8,9)(11,12)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCNCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s18;s30;s31;d32;s33;d34;d31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72764 |
Area: | 761.673 |
Solvation: | -9.31417 |
Coulombic: | -68.7513 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.48 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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